CID 508493

N'-[4-[[4-[(3-amino-3-imino-propyl)carbamoyl]-1h-pyrrol-2-yl]carbamoyl]-1h-pyrrol-2-yl]-n-[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1h-pyrrol-3-yl]carbamoyl]-1h-pyrrol-3-yl]nonanediamide

Structural Information

Molecular Formula
C35H46N14O6
SMILES
C1=C(NC=C1NC(=O)CCCCCCCC(=O)NC2=CC(=CN2)C(=O)NC3=CC(=CN3)C(=O)NCCC(=N)N)C(=O)NC4=CNC(=C4)C(=O)NCCC(=N)N
InChI
InChI=1S/C35H46N14O6/c36-26(37)8-10-40-32(52)20-12-29(45-16-20)49-33(53)21-13-28(44-17-21)48-31(51)7-5-3-1-2-4-6-30(50)46-22-14-25(43-18-22)35(55)47-23-15-24(42-19-23)34(54)41-11-9-27(38)39/h12-19,42-45H,1-11H2,(H3,36,37)(H3,38,39)(H,40,52)(H,41,54)(H,46,50)(H,47,55)(H,48,51)(H,49,53)
InChIKey
IQOSQTFTMYMKHO-UHFFFAOYSA-N
Compound name
N-[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]-N'-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]carbamoyl]-1H-pyrrol-3-yl]nonanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.3725 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.37978 273.0
[M+Na]+ 781.36172 274.7
[M-H]- 757.36522 271.9
[M+NH4]+ 776.40632 275.2
[M+K]+ 797.33566 284.3
[M+H-H2O]+ 741.36976 249.4
[M+HCOO]- 803.37070 274.9
[M+CH3COO]- 817.38635 277.1
[M+Na-2H]- 779.34717 289.0
[M]+ 758.37195 308.1
[M]- 758.37305 308.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

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No patent data available for this compound.